Počet záznamů: 1

Dissipative Particle Dynamics at Isothermal, Isobaric, Isoenergetic, and Isoenthalpic Conditions Using Shardlow-like Splitting Algorithms

  1. 1.
    0368353 - UCHP-M 2012 RIV US eng J - Článek v odborném periodiku
    Lísal, Martin - Brennan, J.K. - Bonet Avalos, J.
    Dissipative Particle Dynamics at Isothermal, Isobaric, Isoenergetic, and Isoenthalpic Conditions Using Shardlow-like Splitting Algorithms.
    Journal of Chemical Physics. Roč. 135, č. 20 (2011), s. 204105 ISSN 0021-9606
    Grant CEP: GA ČR GA203/08/0094; GA AV ČR KAN400720701
    Grant ostatní: ARL(US) W911NF-10-2-0039; MECSG(ES) CTQ2008-06469; GA UJEP(CZ) 53222 15 0005 01
    Výzkumný záměr: CEZ:AV0Z40720504
    Klíčová slova: dissipative particle dynamics * Shardlow-splitting algorithm * coarse-grain model
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.333, rok: 2011

    Numerical integration schemes based upon the Shardlow-splitting algorithm (SSA) are presented for dissipative particle dynamics (DPD) approaches at various fixed conditions, including a constantenthalpy (DPD-H) method that is developed by combining the equations-of-motion for a barostat with the equations-of-motion for the constant-energy (DPD-E) method. The DPD-H variant is developed for both a deterministic (Hoover) and stochastic (Langevin) barostat, where a barostat temperature is defined to satisfy the fluctuation-dissipation theorem for the Langevin barostat.
    Trvalý link: http://hdl.handle.net/11104/0202723